./iterations/neb0_image06_iter51_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:51:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.221 0.482- 6 1.64 5 1.65
2 0.538 0.468 0.405- 6 1.63 8 1.63
3 0.333 0.359 0.670- 7 1.63 5 1.65
4 0.366 0.593 0.556- 7 1.65 8 1.71
5 0.332 0.227 0.571- 9 1.47 10 1.49 1 1.65 3 1.65
6 0.594 0.320 0.442- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.295 0.517 0.684- 14 1.50 13 1.51 3 1.63 4 1.65
8 0.498 0.620 0.452- 17 1.48 16 1.52 2 1.63 4 1.71
9 0.330 0.111 0.662- 5 1.47
10 0.214 0.234 0.480- 5 1.49
11 0.659 0.259 0.324- 6 1.48
12 0.691 0.334 0.554- 6 1.49
13 0.145 0.537 0.682- 7 1.51
14 0.348 0.571 0.814- 7 1.50
15 0.366 0.787 0.424-
16 0.505 0.683 0.314- 8 1.52
17 0.598 0.688 0.537- 8 1.48
18 0.328 0.741 0.477-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470250640 0.220930780 0.482296860
0.537993990 0.468171570 0.404990840
0.333039950 0.359471490 0.670228600
0.365912640 0.593194730 0.555669000
0.331510060 0.227207800 0.571053980
0.594186270 0.319975840 0.442468540
0.294578960 0.517376840 0.683847660
0.498462180 0.619623860 0.451730890
0.329630120 0.111374610 0.662202510
0.213671930 0.233673760 0.479717200
0.658804350 0.259373840 0.324300430
0.691425530 0.334426340 0.554391130
0.144802390 0.536775100 0.682294410
0.347947170 0.571205720 0.813634550
0.366188220 0.786831150 0.423938360
0.505121440 0.683158620 0.313957100
0.598489430 0.688291270 0.537344080
0.328070850 0.741454640 0.476991850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47025064 0.22093078 0.48229686
0.53799399 0.46817157 0.40499084
0.33303995 0.35947149 0.67022860
0.36591264 0.59319473 0.55566900
0.33151006 0.22720780 0.57105398
0.59418627 0.31997584 0.44246854
0.29457896 0.51737684 0.68384766
0.49846218 0.61962386 0.45173089
0.32963012 0.11137461 0.66220251
0.21367193 0.23367376 0.47971720
0.65880435 0.25937384 0.32430043
0.69142553 0.33442634 0.55439113
0.14480239 0.53677510 0.68229441
0.34794717 0.57120572 0.81363455
0.36618822 0.78683115 0.42393836
0.50512144 0.68315862 0.31395710
0.59848943 0.68829127 0.53734408
0.32807085 0.74145464 0.47699185
position of ions in cartesian coordinates (Angst):
4.70250640 2.20930780 4.82296860
5.37993990 4.68171570 4.04990840
3.33039950 3.59471490 6.70228600
3.65912640 5.93194730 5.55669000
3.31510060 2.27207800 5.71053980
5.94186270 3.19975840 4.42468540
2.94578960 5.17376840 6.83847660
4.98462180 6.19623860 4.51730890
3.29630120 1.11374610 6.62202510
2.13671930 2.33673760 4.79717200
6.58804350 2.59373840 3.24300430
6.91425530 3.34426340 5.54391130
1.44802390 5.36775100 6.82294410
3.47947170 5.71205720 8.13634550
3.66188220 7.86831150 4.23938360
5.05121440 6.83158620 3.13957100
5.98489430 6.88291270 5.37344080
3.28070850 7.41454640 4.76991850
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3754509E+03 (-0.1430991E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -2944.42270055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61446289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00076931
eigenvalues EBANDS = -267.63740524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.45092950 eV
energy without entropy = 375.45169881 energy(sigma->0) = 375.45118594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3707237E+03 (-0.3574856E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -2944.42270055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61446289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00173299
eigenvalues EBANDS = -638.36365126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.72718579 eV
energy without entropy = 4.72545280 energy(sigma->0) = 4.72660812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1002931E+03 (-0.9996481E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -2944.42270055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61446289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01888451
eigenvalues EBANDS = -738.67392566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56593710 eV
energy without entropy = -95.58482160 energy(sigma->0) = -95.57223193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4426565E+01 (-0.4415762E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -2944.42270055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61446289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02164255
eigenvalues EBANDS = -743.10324874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99250214 eV
energy without entropy = -100.01414469 energy(sigma->0) = -99.99971632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9053305E-01 (-0.9049802E-01)
number of electron 50.0000048 magnetization
augmentation part 2.7013301 magnetization
Broyden mixing:
rms(total) = 0.22587E+01 rms(broyden)= 0.22579E+01
rms(prec ) = 0.27610E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -2944.42270055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61446289
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02121942
eigenvalues EBANDS = -743.19335866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08303519 eV
energy without entropy = -100.10425461 energy(sigma->0) = -100.09010833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8596537E+01 (-0.3067847E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1336444 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3046.88806929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.31235108
PAW double counting = 3142.62673940 -3081.00451428
entropy T*S EENTRO = 0.02373322
eigenvalues EBANDS = -637.36441343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48649839 eV
energy without entropy = -91.51023160 energy(sigma->0) = -91.49440946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8329129E+00 (-0.1704072E+00)
number of electron 50.0000040 magnetization
augmentation part 2.0449264 magnetization
Broyden mixing:
rms(total) = 0.48024E+00 rms(broyden)= 0.48017E+00
rms(prec ) = 0.58510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1180 1.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3073.79602864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42365931
PAW double counting = 4821.31670430 -4759.81424217
entropy T*S EENTRO = 0.02690253
eigenvalues EBANDS = -611.61825578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65358553 eV
energy without entropy = -90.68048806 energy(sigma->0) = -90.66255304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3803648E+00 (-0.5289339E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0645150 magnetization
Broyden mixing:
rms(total) = 0.16450E+00 rms(broyden)= 0.16448E+00
rms(prec ) = 0.22632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1780 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3089.78021448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68071982
PAW double counting = 5569.89195057 -5508.39209342
entropy T*S EENTRO = 0.02732599
eigenvalues EBANDS = -596.50858413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27322073 eV
energy without entropy = -90.30054672 energy(sigma->0) = -90.28232939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9006343E-01 (-0.1255184E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0668817 magnetization
Broyden mixing:
rms(total) = 0.42666E-01 rms(broyden)= 0.42648E-01
rms(prec ) = 0.87540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.3950 1.0939 1.0939 1.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3106.15720320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67191426
PAW double counting = 5865.11983148 -5803.67106987
entropy T*S EENTRO = 0.02624408
eigenvalues EBANDS = -580.98054896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18315730 eV
energy without entropy = -90.20940138 energy(sigma->0) = -90.19190533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9588221E-02 (-0.4155403E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0573547 magnetization
Broyden mixing:
rms(total) = 0.31496E-01 rms(broyden)= 0.31482E-01
rms(prec ) = 0.56954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5957
2.3464 2.3464 0.9607 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3115.23047255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03222987
PAW double counting = 5885.61414237 -5824.17887479
entropy T*S EENTRO = 0.02635080
eigenvalues EBANDS = -572.24461971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17356908 eV
energy without entropy = -90.19991988 energy(sigma->0) = -90.18235268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5119819E-02 (-0.1677623E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0669325 magnetization
Broyden mixing:
rms(total) = 0.21258E-01 rms(broyden)= 0.21241E-01
rms(prec ) = 0.37415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.5246 2.3680 1.1379 1.1379 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3116.98244222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95602607
PAW double counting = 5795.64069763 -5734.15846419
entropy T*S EENTRO = 0.02852878
eigenvalues EBANDS = -570.47070989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17868890 eV
energy without entropy = -90.20721768 energy(sigma->0) = -90.18819849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.4644101E-03 (-0.4477946E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0641749 magnetization
Broyden mixing:
rms(total) = 0.15422E-01 rms(broyden)= 0.15420E-01
rms(prec ) = 0.27189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
2.7356 2.7356 1.2106 1.2106 0.9687 1.0223 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3119.50782815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05462804
PAW double counting = 5818.42588983 -5756.94993889
entropy T*S EENTRO = 0.02846311
eigenvalues EBANDS = -568.03804217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17915331 eV
energy without entropy = -90.20761642 energy(sigma->0) = -90.18864101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3971687E-02 (-0.4506367E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0619745 magnetization
Broyden mixing:
rms(total) = 0.10488E-01 rms(broyden)= 0.10477E-01
rms(prec ) = 0.17133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
3.2606 2.3258 2.3258 1.1411 1.1411 0.9451 0.9575 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3121.11150440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06191738
PAW double counting = 5807.45875692 -5745.97211828
entropy T*S EENTRO = 0.02826772
eigenvalues EBANDS = -566.45611925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18312500 eV
energy without entropy = -90.21139271 energy(sigma->0) = -90.19254757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2491850E-02 (-0.1027420E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0610931 magnetization
Broyden mixing:
rms(total) = 0.82338E-02 rms(broyden)= 0.82328E-02
rms(prec ) = 0.12189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
4.4035 2.6542 2.1409 1.1575 1.1575 1.0411 0.9619 0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3122.61713826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11331046
PAW double counting = 5827.06047203 -5765.57521124
entropy T*S EENTRO = 0.02876724
eigenvalues EBANDS = -565.00349200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18561685 eV
energy without entropy = -90.21438409 energy(sigma->0) = -90.19520593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2461576E-02 (-0.8373895E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0602429 magnetization
Broyden mixing:
rms(total) = 0.39011E-02 rms(broyden)= 0.38959E-02
rms(prec ) = 0.62699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8031
5.3912 2.7132 2.0363 1.6699 0.9507 0.9507 1.1240 1.1240 1.0355 1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.08379931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11023744
PAW double counting = 5821.10920918 -5759.62606086
entropy T*S EENTRO = 0.02940041
eigenvalues EBANDS = -564.53474020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18807842 eV
energy without entropy = -90.21747883 energy(sigma->0) = -90.19787856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2246864E-02 (-0.6439503E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0618748 magnetization
Broyden mixing:
rms(total) = 0.33161E-02 rms(broyden)= 0.33125E-02
rms(prec ) = 0.46903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8231
5.9938 2.7509 2.4285 1.6283 1.0281 1.0281 0.9329 1.0634 1.0634 1.0683
1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.07596250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09891454
PAW double counting = 5817.92377362 -5756.43853608
entropy T*S EENTRO = 0.02977038
eigenvalues EBANDS = -564.53596016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19032529 eV
energy without entropy = -90.22009566 energy(sigma->0) = -90.20024874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6875046E-03 (-0.9241209E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0613537 magnetization
Broyden mixing:
rms(total) = 0.22988E-02 rms(broyden)= 0.22985E-02
rms(prec ) = 0.31096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
6.4527 2.8116 2.4494 2.0102 1.0820 1.0820 1.1089 1.1089 1.1335 1.1335
0.9139 0.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.22999102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10498844
PAW double counting = 5820.01377562 -5758.53044643
entropy T*S EENTRO = 0.02971552
eigenvalues EBANDS = -564.38672984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19101279 eV
energy without entropy = -90.22072832 energy(sigma->0) = -90.20091797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.6162486E-03 (-0.1076388E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0613792 magnetization
Broyden mixing:
rms(total) = 0.77055E-03 rms(broyden)= 0.76893E-03
rms(prec ) = 0.11907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
7.1239 3.5654 2.6634 1.9936 1.0834 1.0834 1.3300 1.1288 1.1288 0.9448
0.9448 0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.13587736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09876635
PAW double counting = 5819.38312006 -5757.89936443
entropy T*S EENTRO = 0.02968182
eigenvalues EBANDS = -564.47563039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19162904 eV
energy without entropy = -90.22131086 energy(sigma->0) = -90.20152298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1633827E-03 (-0.1190297E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0613869 magnetization
Broyden mixing:
rms(total) = 0.64921E-03 rms(broyden)= 0.64903E-03
rms(prec ) = 0.89046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9734
7.6189 4.0013 2.6362 2.2810 1.6516 1.0998 1.0998 1.1283 1.1283 1.0946
1.0946 0.9446 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.13148166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09823514
PAW double counting = 5819.69703254 -5758.21329383
entropy T*S EENTRO = 0.02973793
eigenvalues EBANDS = -564.47969746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19179242 eV
energy without entropy = -90.22153035 energy(sigma->0) = -90.20170507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1158972E-03 (-0.2113792E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0614434 magnetization
Broyden mixing:
rms(total) = 0.60891E-03 rms(broyden)= 0.60854E-03
rms(prec ) = 0.80112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9220
7.6881 4.1940 2.6552 2.2862 1.6587 1.1071 1.1071 1.1063 1.1063 1.0544
1.0544 0.9193 0.9193 0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.10104758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09657979
PAW double counting = 5819.70193374 -5758.21793192
entropy T*S EENTRO = 0.02980615
eigenvalues EBANDS = -564.50892343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19190832 eV
energy without entropy = -90.22171447 energy(sigma->0) = -90.20184370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2317671E-04 (-0.2922830E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0613867 magnetization
Broyden mixing:
rms(total) = 0.30075E-03 rms(broyden)= 0.30066E-03
rms(prec ) = 0.41616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.8318 4.3306 2.5651 2.3973 1.6167 1.6167 1.2156 1.2156 1.0818 1.0818
1.1411 1.1411 1.1462 0.9606 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.10938792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09716962
PAW double counting = 5820.13303738 -5758.64933798
entropy T*S EENTRO = 0.02979492
eigenvalues EBANDS = -564.50088244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19193150 eV
energy without entropy = -90.22172642 energy(sigma->0) = -90.20186314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2803071E-04 (-0.7539078E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0613422 magnetization
Broyden mixing:
rms(total) = 0.29838E-03 rms(broyden)= 0.29794E-03
rms(prec ) = 0.38627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9503
7.9426 4.8221 2.8404 2.6182 1.8970 1.6300 1.1046 1.1046 1.0584 1.0584
1.1185 1.1185 1.0395 1.0395 0.9381 0.9381 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.11749449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09762445
PAW double counting = 5820.26734083 -5758.78376097
entropy T*S EENTRO = 0.02980279
eigenvalues EBANDS = -564.49314706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19195953 eV
energy without entropy = -90.22176232 energy(sigma->0) = -90.20189379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.6433484E-05 (-0.1604053E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0613422 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1154.17252372
-Hartree energ DENC = -3123.11537505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09759741
PAW double counting = 5820.21108260 -5758.72746646
entropy T*S EENTRO = 0.02981891
eigenvalues EBANDS = -564.49529829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19196596 eV
energy without entropy = -90.22178487 energy(sigma->0) = -90.20190560
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6458 2 -79.7078 3 -79.5368 4 -79.5754 5 -93.0683
6 -93.0378 7 -93.1046 8 -93.4522 9 -39.5857 10 -39.6456
11 -39.6713 12 -39.6664 13 -39.5407 14 -39.5193 15 -40.4455
16 -39.6799 17 -39.8323 18 -40.9547
E-fermi : -5.7008 XC(G=0): -2.5663 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3086 2.00000
2 -23.7424 2.00000
3 -23.7122 2.00000
4 -23.1137 2.00000
5 -14.3449 2.00000
6 -13.1033 2.00000
7 -13.0158 2.00000
8 -11.2217 2.00000
9 -10.6817 2.00000
10 -10.1035 2.00000
11 -9.5445 2.00000
12 -9.2367 2.00000
13 -9.1513 2.00000
14 -8.9972 2.00000
15 -8.4317 2.00000
16 -8.3300 2.00000
17 -7.9976 2.00000
18 -7.4884 2.00000
19 -7.3982 2.00000
20 -7.0269 2.00000
21 -6.8902 2.00000
22 -6.4812 2.00000
23 -6.1104 2.01365
24 -5.9568 2.07005
25 -5.8387 1.91248
26 0.0114 0.00000
27 0.2382 0.00000
28 0.4694 0.00000
29 0.6387 0.00000
30 0.7836 0.00000
31 1.3104 0.00000
32 1.3756 0.00000
33 1.5272 0.00000
34 1.6121 0.00000
35 1.6752 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3090 2.00000
2 -23.7429 2.00000
3 -23.7126 2.00000
4 -23.1143 2.00000
5 -14.3452 2.00000
6 -13.1037 2.00000
7 -13.0161 2.00000
8 -11.2222 2.00000
9 -10.6817 2.00000
10 -10.1031 2.00000
11 -9.5454 2.00000
12 -9.2377 2.00000
13 -9.1518 2.00000
14 -8.9972 2.00000
15 -8.4320 2.00000
16 -8.3308 2.00000
17 -7.9980 2.00000
18 -7.4892 2.00000
19 -7.3991 2.00000
20 -7.0286 2.00000
21 -6.8912 2.00000
22 -6.4813 2.00000
23 -6.1089 2.01398
24 -5.9587 2.06973
25 -5.8423 1.92518
26 0.1849 0.00000
27 0.2548 0.00000
28 0.4591 0.00000
29 0.6410 0.00000
30 0.7354 0.00000
31 0.9886 0.00000
32 1.3823 0.00000
33 1.4423 0.00000
34 1.5712 0.00000
35 1.7280 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3089 2.00000
2 -23.7430 2.00000
3 -23.7128 2.00000
4 -23.1141 2.00000
5 -14.3439 2.00000
6 -13.1072 2.00000
7 -13.0161 2.00000
8 -11.2153 2.00000
9 -10.6781 2.00000
10 -10.1109 2.00000
11 -9.5520 2.00000
12 -9.2449 2.00000
13 -9.1504 2.00000
14 -8.9983 2.00000
15 -8.4319 2.00000
16 -8.3113 2.00000
17 -8.0070 2.00000
18 -7.4777 2.00000
19 -7.3963 2.00000
20 -7.0297 2.00000
21 -6.8872 2.00000
22 -6.4879 2.00000
23 -6.1125 2.01317
24 -5.9710 2.06678
25 -5.8372 1.90695
26 0.0955 0.00000
27 0.3667 0.00000
28 0.4384 0.00000
29 0.5780 0.00000
30 0.9386 0.00000
31 1.1954 0.00000
32 1.2744 0.00000
33 1.3663 0.00000
34 1.5599 0.00000
35 1.7036 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3090 2.00000
2 -23.7430 2.00000
3 -23.7128 2.00000
4 -23.1141 2.00000
5 -14.3452 2.00000
6 -13.1036 2.00000
7 -13.0160 2.00000
8 -11.2221 2.00000
9 -10.6820 2.00000
10 -10.1038 2.00000
11 -9.5448 2.00000
12 -9.2371 2.00000
13 -9.1526 2.00000
14 -8.9975 2.00000
15 -8.4312 2.00000
16 -8.3303 2.00000
17 -7.9989 2.00000
18 -7.4892 2.00000
19 -7.3993 2.00000
20 -7.0279 2.00000
21 -6.8890 2.00000
22 -6.4822 2.00000
23 -6.1124 2.01319
24 -5.9572 2.06997
25 -5.8409 1.92027
26 0.2040 0.00000
27 0.2142 0.00000
28 0.4575 0.00000
29 0.6037 0.00000
30 0.8073 0.00000
31 0.8849 0.00000
32 1.3990 0.00000
33 1.5387 0.00000
34 1.6755 0.00000
35 1.7436 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3090 2.00000
2 -23.7429 2.00000
3 -23.7127 2.00000
4 -23.1142 2.00000
5 -14.3439 2.00000
6 -13.1074 2.00000
7 -13.0161 2.00000
8 -11.2152 2.00000
9 -10.6775 2.00000
10 -10.1102 2.00000
11 -9.5525 2.00000
12 -9.2454 2.00000
13 -9.1506 2.00000
14 -8.9978 2.00000
15 -8.4317 2.00000
16 -8.3116 2.00000
17 -8.0069 2.00000
18 -7.4777 2.00000
19 -7.3963 2.00000
20 -7.0305 2.00000
21 -6.8877 2.00000
22 -6.4870 2.00000
23 -6.1106 2.01360
24 -5.9716 2.06661
25 -5.8403 1.91797
26 0.2783 0.00000
27 0.3474 0.00000
28 0.5105 0.00000
29 0.6430 0.00000
30 0.8344 0.00000
31 0.9096 0.00000
32 1.2673 0.00000
33 1.4248 0.00000
34 1.4477 0.00000
35 1.5794 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3088 2.00000
2 -23.7430 2.00000
3 -23.7129 2.00000
4 -23.1141 2.00000
5 -14.3440 2.00000
6 -13.1072 2.00000
7 -13.0160 2.00000
8 -11.2153 2.00000
9 -10.6778 2.00000
10 -10.1109 2.00000
11 -9.5518 2.00000
12 -9.2448 2.00000
13 -9.1515 2.00000
14 -8.9983 2.00000
15 -8.4309 2.00000
16 -8.3111 2.00000
17 -8.0078 2.00000
18 -7.4775 2.00000
19 -7.3965 2.00000
20 -7.0298 2.00000
21 -6.8854 2.00000
22 -6.4878 2.00000
23 -6.1137 2.01291
24 -5.9705 2.06693
25 -5.8386 1.91215
26 0.2280 0.00000
27 0.3165 0.00000
28 0.5296 0.00000
29 0.5906 0.00000
30 0.9314 0.00000
31 0.9732 0.00000
32 1.2032 0.00000
33 1.3961 0.00000
34 1.5242 0.00000
35 1.6375 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3090 2.00000
2 -23.7429 2.00000
3 -23.7127 2.00000
4 -23.1141 2.00000
5 -14.3452 2.00000
6 -13.1036 2.00000
7 -13.0161 2.00000
8 -11.2222 2.00000
9 -10.6814 2.00000
10 -10.1031 2.00000
11 -9.5453 2.00000
12 -9.2377 2.00000
13 -9.1529 2.00000
14 -8.9970 2.00000
15 -8.4309 2.00000
16 -8.3307 2.00000
17 -7.9989 2.00000
18 -7.4893 2.00000
19 -7.3993 2.00000
20 -7.0284 2.00000
21 -6.8895 2.00000
22 -6.4815 2.00000
23 -6.1100 2.01374
24 -5.9583 2.06979
25 -5.8437 1.92967
26 0.1867 0.00000
27 0.3437 0.00000
28 0.5273 0.00000
29 0.6272 0.00000
30 0.7989 0.00000
31 0.9799 0.00000
32 1.2615 0.00000
33 1.3876 0.00000
34 1.5159 0.00000
35 1.5764 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3085 2.00000
2 -23.7426 2.00000
3 -23.7124 2.00000
4 -23.1137 2.00000
5 -14.3438 2.00000
6 -13.1071 2.00000
7 -13.0158 2.00000
8 -11.2148 2.00000
9 -10.6770 2.00000
10 -10.1099 2.00000
11 -9.5520 2.00000
12 -9.2449 2.00000
13 -9.1514 2.00000
14 -8.9974 2.00000
15 -8.4302 2.00000
16 -8.3111 2.00000
17 -8.0071 2.00000
18 -7.4770 2.00000
19 -7.3959 2.00000
20 -7.0298 2.00000
21 -6.8855 2.00000
22 -6.4867 2.00000
23 -6.1113 2.01343
24 -5.9703 2.06699
25 -5.8411 1.92080
26 0.2851 0.00000
27 0.3989 0.00000
28 0.5595 0.00000
29 0.6231 0.00000
30 0.9301 0.00000
31 1.0221 0.00000
32 1.2326 0.00000
33 1.2491 0.00000
34 1.4556 0.00000
35 1.5733 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.749 -0.050 -0.023 0.005 0.063 0.029 -0.007
-16.749 20.552 0.064 0.029 -0.007 -0.080 -0.036 0.009
-0.050 0.064 -10.248 0.011 -0.040 12.659 -0.015 0.053
-0.023 0.029 0.011 -10.241 0.058 -0.015 12.650 -0.078
0.005 -0.007 -0.040 0.058 -10.333 0.053 -0.078 12.772
0.063 -0.080 12.659 -0.015 0.053 -15.556 0.020 -0.071
0.029 -0.036 -0.015 12.650 -0.078 0.020 -15.543 0.104
-0.007 0.009 0.053 -0.078 12.772 -0.071 0.104 -15.707
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.177 0.076 -0.016 0.071 0.031 -0.007
0.572 0.141 0.162 0.074 -0.019 0.033 0.015 -0.004
0.177 0.162 2.285 -0.026 0.080 0.291 -0.016 0.054
0.076 0.074 -0.026 2.290 -0.116 -0.016 0.285 -0.080
-0.016 -0.019 0.080 -0.116 2.445 0.054 -0.080 0.405
0.071 0.033 0.291 -0.016 0.054 0.042 -0.005 0.015
0.031 0.015 -0.016 0.285 -0.080 -0.005 0.041 -0.022
-0.007 -0.004 0.054 -0.080 0.405 0.015 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 17.58329 1306.17083 -169.58373 -66.71858 -49.18705 -735.13122
Hartree 750.45693 1731.57939 641.07373 -52.02107 -37.69233 -483.78458
E(xc) -204.66215 -203.93671 -204.90228 -0.15430 -0.19154 -0.62928
Local -1347.48225 -3594.54623 -1060.85899 118.02429 84.91484 1197.56773
n-local 13.44827 13.98058 15.91264 1.19559 1.37281 -0.41470
augment 7.76871 7.02100 7.77948 -0.13440 -0.17897 0.76928
Kinetic 751.54232 734.44566 758.05310 -2.26435 -0.08341 23.27577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8118180 2.2475725 -4.9930020 -2.0728270 -1.0456522 1.6530082
in kB -6.1072084 3.6010098 -7.9996747 -3.3210364 -1.6753203 2.6484123
external PRESSURE = -3.5019578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.395E+02 0.206E+03 0.711E+02 0.418E+02 -.226E+03 -.803E+02 -.248E+01 0.203E+02 0.941E+01 0.590E-03 -.514E-03 -.509E-03
-.101E+03 -.363E+02 0.171E+03 0.974E+02 0.364E+02 -.189E+03 0.400E+01 -.377E+00 0.175E+02 0.669E-03 -.199E-04 -.960E-03
0.618E+02 0.727E+02 -.188E+03 -.535E+02 -.795E+02 0.204E+03 -.839E+01 0.622E+01 -.161E+02 0.803E-03 -.352E-03 -.848E-04
0.863E+02 -.147E+03 -.154E+02 -.941E+02 0.155E+03 0.991E+01 0.817E+01 -.843E+01 0.527E+01 0.731E-03 -.454E-04 -.344E-03
0.123E+03 0.142E+03 -.938E+01 -.125E+03 -.144E+03 0.102E+02 0.243E+01 0.256E+01 -.489E+00 0.887E-03 0.253E-03 -.304E-03
-.178E+03 0.697E+02 0.409E+02 0.181E+03 -.702E+02 -.410E+02 -.274E+01 0.393E+00 0.574E-01 -.439E-03 0.312E-03 -.345E-03
0.115E+03 -.833E+02 -.146E+03 -.116E+03 0.834E+02 0.148E+03 0.127E+01 0.121E+00 -.243E+01 -.484E-04 -.955E-03 0.673E-03
-.727E+02 -.160E+03 0.593E+02 0.800E+02 0.160E+03 -.607E+02 -.756E+01 -.409E+00 0.169E+01 0.145E-02 -.554E-03 -.106E-02
0.110E+02 0.423E+02 -.300E+02 -.111E+02 -.451E+02 0.320E+02 0.229E-01 0.254E+01 -.207E+01 0.103E-03 -.474E-04 -.574E-04
0.465E+02 0.147E+02 0.267E+02 -.489E+02 -.146E+02 -.286E+02 0.249E+01 -.135E+00 0.192E+01 -.471E-05 -.249E-05 -.705E-04
-.333E+02 0.230E+02 0.395E+02 0.348E+02 -.244E+02 -.422E+02 -.141E+01 0.135E+01 0.260E+01 0.263E-04 -.257E-04 -.581E-04
-.471E+02 0.532E+01 -.284E+02 0.492E+02 -.507E+01 0.309E+02 -.206E+01 -.310E+00 -.235E+01 0.397E-04 0.293E-04 -.322E-04
0.507E+02 -.126E+02 -.130E+02 -.533E+02 0.130E+02 0.128E+02 0.303E+01 -.381E+00 -.206E-01 -.165E-03 -.232E-04 0.127E-04
-.459E+01 -.215E+02 -.491E+02 0.568E+01 0.225E+02 0.515E+02 -.108E+01 -.111E+01 -.269E+01 0.117E-03 0.142E-04 0.138E-03
0.455E+01 -.394E+02 0.275E+02 -.339E+01 0.424E+02 -.302E+02 -.190E+01 -.273E+01 0.301E+01 0.125E-03 0.135E-03 -.819E-04
-.879E+01 -.296E+02 0.449E+02 0.860E+01 0.307E+02 -.472E+02 -.266E+00 -.118E+01 0.276E+01 0.171E-03 0.803E-05 -.102E-03
-.404E+02 -.328E+02 -.192E+02 0.427E+02 0.343E+02 0.211E+02 -.214E+01 -.149E+01 -.183E+01 0.158E-03 0.416E-04 -.671E-04
0.329E+02 -.324E+02 0.385E+01 -.351E+02 0.313E+02 -.160E+01 0.245E+01 0.246E+01 -.307E+01 0.272E-04 0.275E-03 -.149E-03
-----------------------------------------------------------------------------------------------
0.617E+01 -.194E+02 -.132E+02 0.426E-13 0.391E-13 -.497E-13 -.617E+01 0.194E+02 0.132E+02 0.524E-02 -.147E-02 -.340E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70251 2.20931 4.82297 -0.256855 -0.135833 0.151282
5.37994 4.68172 4.04991 0.374687 -0.231175 -0.107629
3.33040 3.59471 6.70229 -0.106565 -0.490425 0.071967
3.65913 5.93195 5.55669 0.386506 -0.244052 -0.198847
3.31510 2.27208 5.71054 0.035103 0.266453 0.305150
5.94186 3.19976 4.42469 0.226763 -0.191500 -0.003644
2.94579 5.17377 6.83848 0.054109 0.242747 -0.031432
4.98462 6.19624 4.51731 -0.310224 -0.294373 0.287470
3.29630 1.11375 6.62203 -0.052660 -0.262403 -0.036608
2.13672 2.33674 4.79717 0.079034 -0.033593 0.007976
6.58804 2.59374 3.24300 0.082115 0.001824 -0.156750
6.91426 3.34426 5.54391 -0.008740 -0.063080 0.103178
1.44802 5.36775 6.82294 0.371393 -0.013212 -0.205245
3.47947 5.71206 8.13635 0.017535 -0.122280 -0.276066
3.66188 7.86831 4.23938 -0.743464 0.251210 0.361418
5.05121 6.83159 3.13957 -0.461616 -0.056343 0.511876
5.98489 6.88291 5.37344 0.089931 0.001142 0.042539
3.28071 7.41455 4.76992 0.222948 1.374892 -0.826632
-----------------------------------------------------------------------------------
total drift: 0.006028 0.002871 -0.027621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1919659602 eV
energy without entropy= -90.2217848740 energy(sigma->0) = -90.20190560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.971 0.006 4.215
2 1.238 2.984 0.005 4.227
3 1.236 2.978 0.005 4.219
4 1.236 2.966 0.004 4.206
5 0.674 0.954 0.300 1.928
6 0.674 0.973 0.317 1.964
7 0.669 0.947 0.306 1.922
8 0.666 0.917 0.291 1.874
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.151 0.001 0.000 0.151
15 0.157 0.001 0.000 0.158
16 0.148 0.001 0.000 0.149
17 0.152 0.001 0.000 0.153
18 0.146 0.002 0.000 0.147
--------------------------------------------------
tot 9.14 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.582
User time (sec): 160.278
System time (sec): 1.304
Elapsed time (sec): 161.924
Maximum memory used (kb): 889020.
Average memory used (kb): N/A
Minor page faults: 177398
Major page faults: 0
Voluntary context switches: 4092